3,5,7,8-tetraphenylporphyrin-2,20-diamine

C44H30N6 — CID 67820310

IUPAC3,5,7,8-tetraphenylporphyrin-2,20-diamine
SMILESNC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/N)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H30N6/c45-40-34-24-23-32(48-34)25-31-21-22-33(47-31)26-35-36(27-13-5-1-6-14-27)37(28-15-7-2-8-16-28)42(49-35)39(30-19-11-4-12-20-30)43-38(41(46)44(40)50-43)29-17-9-3-10-18-29/h1-26H,45-46H2/b31-25-,32-25-,33-26-,35-26-,40-34+,42-39-,43-39-,44-40+
InChIKeyYEQVEUWGXYFURW-NAVDPBBRSA-N
MW642.77 g/mol
LogP8.26
Rot. Bonds4

About 3,5,7,8-tetraphenylporphyrin-2,20-diamine

3,5,7,8-tetraphenylporphyrin-2,20-diamine (PubChem CID 67820310) has the molecular formula C44H30N6 and a molecular weight of 642.77 g/mol. Its IUPAC name is 3,5,7,8-tetraphenylporphyrin-2,20-diamine.

Molecular Properties

Compound Name3,5,7,8-tetraphenylporphyrin-2,20-diamine
PubChem CID67820310
Molecular FormulaC44H30N6
Molecular Weight642.77 g/mol
Exact Mass642.25
IUPAC Name3,5,7,8-tetraphenylporphyrin-2,20-diamine
SMILESNC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/N)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H30N6/c45-40-34-24-23-32(48-34)25-31-21-22-33(47-31)26-35-36(27-13-5-1-6-14-27)37(28-15-7-2-8-16-28)42(49-35)39(30-19-11-4-12-20-30)43-38(41(46)44(40)50-43)29-17-9-3-10-18-29/h1-26H,45-46H2/b31-25-,32-25-,33-26-,35-26-,40-34+,42-39-,43-39-,44-40+
InChIKeyYEQVEUWGXYFURW-NAVDPBBRSA-N
XLogP8.26
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,7,8-tetraphenylporphyrin-2,20-diamine?
The IUPAC name of 3,5,7,8-tetraphenylporphyrin-2,20-diamine (CID 67820310) is 3,5,7,8-tetraphenylporphyrin-2,20-diamine.
What is the SMILES notation for 3,5,7,8-tetraphenylporphyrin-2,20-diamine?
The canonical SMILES for 3,5,7,8-tetraphenylporphyrin-2,20-diamine is NC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/N)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 3,5,7,8-tetraphenylporphyrin-2,20-diamine?
The InChIKey is YEQVEUWGXYFURW-NAVDPBBRSA-N. The full InChI is InChI=1S/C44H30N6/c45-40-34-24-23-32(48-34)25-31-21-22-33(47-31)26-35-36(27-13-5-1-6-14-27)37(28-15-7-2-8-16-28)42(49-35)39(30-19-11-4-12-20-30)43-38(41(46)44(40)50-43)29-17-9-3-10-18-29/h1-26H,45-46H2/b31-25-,32-25-,33-26-,35-26-,40-34+,42-39-,43-39-,44-40+.
What are the key properties of 3,5,7,8-tetraphenylporphyrin-2,20-diamine?
3,5,7,8-tetraphenylporphyrin-2,20-diamine has a molecular weight of 642.77 g/mol, XLogP of 8.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,8-tetraphenylporphyrin-2,20-diamine is sourced from PubChem (CID 67820310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).